LAMMPS (22 Sep 2017)
  using 1 OpenMP thread(s) per MPI task
units       lj
dimension   3
boundary    p p p
atom_style  atomic

# truncated and shifted LJ potential
pair_style  lj/cut 2.5
pair_modify shift yes
read_data   data.halfhalf
  orthogonal box = (0 0 0) to (12.8152 12.8152 34)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5120 atoms
  reading velocities ...
  5120 velocities
pair_coeff  1 1 1.0 1.0 2.5
mass        1 1.0

# simulation parameters
neighbor	0.6 bin
timestep	0.004
run_style 	verlet

velocity all create 0.8 1 mom yes rot yes
fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0
fix 100 all momentum 100 linear 1 1 1

# harmonic rho_k bias-field
#                 nx ny nz k     a
fix bias all rhok 16 0  0  4.0   26.00

# output                                U_bias rho_k_RE  rho_k_IM |rho_k|
thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3]
thermo 50
dump dumpXYZ all xyz 500 traj.xyz

# NOTE: run reduced for demonstration purposes
# run 50000
run 5000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.723 | 5.723 | 5.723 Mbytes
Step Temp Pzz PotEng Lz f_bias f_bias[1] f_bias[2] f_bias[3] 
       0          0.8    5.1566801   -4.8556711           34    179.52419    35.473155   -0.2832763    35.474286 
      50     1.072533    3.8158392   -5.2704532    34.024206  0.010596224    25.927135 -0.063106738    25.927212 
     100    1.1093231    3.6703116   -5.3380965    34.094814    1.8552612    26.958236  -0.51403326    26.963136 
     150    1.1080721    3.8202601   -5.3568368    34.207473   0.39188605    26.420755   -1.0759575    26.442655 
     200    1.1435287    3.3445987   -5.4365298    34.354119    3.0758718    27.239465  -0.19115251    27.240135 
     250    1.1203046    3.4669456   -5.4293867    34.511473    0.8543814    26.652785  -0.20818214    26.653598 
     300    1.1012709    3.4583154   -5.4281803    34.664509    2.4837156    27.097674    0.9518628    27.114387 
     350    1.0439632    3.8953869    -5.368619    34.810399   0.55385719    26.518391   0.64525272     26.52624 
     400    1.0083878    4.0523864   -5.3418278    34.957669   0.34806057    26.404011   0.83368604    26.417169 
     450    0.9675244     4.310087   -5.3089468    35.114208    0.7921285    26.607512     1.077889    26.629336 
     500   0.94605476    4.1050097   -5.3062273    35.284018   0.87757754    26.639125    1.1140858    26.662411 
     550   0.92662323    3.9299063   -5.3062927    35.458565    1.3746441    26.773494    1.7256603    26.829049 
     600   0.89723165    3.7683555    -5.289725    35.629881   0.46692943    26.372973    2.4135502    26.483182 
     650   0.90612566    3.1098837   -5.3267851    35.788537  0.032662126    25.918784    3.2982102    26.127793 
     700    0.9152508    2.6527976   -5.3597799    35.923343  0.014621588    25.834591    3.6093492    26.085503 
     750   0.90156356    2.3474851   -5.3545938    36.031813   0.75225637    26.307204    4.0247215    26.613293 
     800   0.89748513    1.9825103   -5.3610202    36.113888   0.33402511    26.261326    2.7858039    26.408672 
     850   0.89496343    1.8906342   -5.3673514    36.169424   0.85431557    26.534648    2.5150347    26.653573 
     900   0.89463983    1.5654217   -5.3753283     36.20181    1.5689239    26.764737    2.5474794    26.885699 
     950   0.88663832    1.4399476   -5.3703322    36.209971  0.044436903    25.818418    1.2963356    25.850941 
    1000   0.87407208     1.485718   -5.3572665    36.195386    1.4405611    26.828072    1.0520795    26.848693 
    1050   0.87580489     1.163155   -5.3647269    36.160279   0.15319559    26.234791    1.4845964    26.276763 
    1100   0.86978111    1.3743181   -5.3594907    36.104958    1.1313537     25.19895    1.5711793    25.247885 
    1150   0.86987861    1.3212927   -5.3628503    36.035486  0.039865678    25.841762   0.93898962    25.858816 
    1200   0.87142486    1.3293818   -5.3676854    35.954411   0.16827389     25.70952  -0.14639427    25.709936 
    1250   0.87582265    1.3203803   -5.3764058     35.86575   0.25946652    25.639682  0.082696867    25.639815 
    1300   0.87371627    1.4680294    -5.375151    35.772824   0.17697069    25.701417    0.2397926    25.702535 
    1350   0.88617453    1.5923057   -5.3954912    35.681046 0.00049155526    25.973634  -0.74521794    25.984323 
    1400   0.87809636    1.5821707   -5.3850722    35.594706  0.024050814    26.107395  -0.34393685     26.10966 
    1450   0.87912192    1.7820174   -5.3885842    35.514722   0.20999914    25.667238  -0.66933655    25.675964 
    1500   0.88293618    2.0295275   -5.3963602    35.443445   0.60232374    25.376395   -1.9501461    25.451218 
    1550   0.90012542    1.9476472   -5.4249456    35.382791    0.4488038    26.448928   -1.1452474    26.473711 
    1600   0.89155063    2.2462603   -5.4153432    35.332095  0.039621687    26.138157  -0.36825239    26.140751 
    1650    0.8942624     2.343747   -5.4233433    35.294954 0.0089980332    26.064277   0.38189192    26.067075 
    1700   0.90047841     2.451289   -5.4376312     35.27234   0.86985171    26.646438   0.83408084    26.659489 
    1750   0.87586052    2.6381221   -5.4067182    35.264564     6.346204    27.652722    2.6699692     27.78132 
    1800   0.87392582    2.6338176   -5.4109056    35.270073  0.046414129    26.016188    2.6651053    26.152339 
    1850   0.86540415    2.5434301   -5.4058587    35.285902  0.054615472    26.074279    2.1799787    26.165251 
    1900   0.87043082    2.5776772   -5.4216997    35.309062   0.68978148     26.38648    3.2614091    26.587274 
    1950   0.86281992    2.3107762   -5.4188978    35.338501 0.0072672577    25.736893    3.2375012     25.93972 
    2000   0.85905576    2.2894047   -5.4215995     35.36787  0.095633435    26.072085    2.7685848     26.21867 
    2050   0.85793751    2.2382039   -5.4279351    35.395213   0.13602344    25.598457    2.6881027    25.739209 
    2100   0.85585253    2.0765811   -5.4324511    35.418877 0.0059888115    25.754128    3.1436222    25.945279 
    2150   0.86701057    1.8449875   -5.4562208    35.436124  0.097328618    25.413697    4.3268293      25.7794 
    2200   0.85168154    1.9024923   -5.4395776     35.44246   0.20764576    25.094788    5.4406104    25.677784 
    2250    0.8429719     1.870335   -5.4320586    35.438363   0.34419961    24.998478    5.4475709    25.585151 
    2300   0.84176891    1.7100228   -5.4351472    35.422863   0.76036958    24.697018    5.8629967    25.383409 
    2350   0.84601588    1.8539039   -5.4456629    35.395979   0.38437531    25.647986    6.4163366    26.438392 
    2400   0.84637647    1.6299091   -5.4498948     35.36125  0.074236719    24.995872    7.8269968    26.192661 
    2450   0.85650449    1.6828907   -5.4683101    35.316669    0.3671827    25.280669    7.7040329    26.428476 
    2500   0.84963707    1.7305222   -5.4605394    35.265508    0.1406965    25.236741    7.2780025    26.265232 
    2550   0.84084365    1.8758368   -5.4497083    35.208725   0.33937687    24.544376    7.2334512    25.588067 
    2600   0.85317342    1.7781674   -5.4702734    35.149747   0.60378248    24.046307    8.3370138    25.450554 
    2650   0.85487644    2.0065374   -5.4747643    35.090431   0.22483651    24.937101    8.4669004    26.335288 
    2700   0.84550083    1.9363031   -5.4628401    35.034349   0.43442577    24.250196    7.9943738    25.533939 
    2750   0.85843419    2.0473138    -5.484528    34.980671   0.45959294     24.17438     8.179356    25.520629 
    2800   0.86047607    2.0754522   -5.4899966    34.932466 0.00038123477    24.619856    8.3153434    25.986194 
    2850   0.86375793    2.2751324   -5.4977459    34.892337 0.0016455263    24.927259     7.289789    25.971316 
    2900   0.84438986    2.3790377   -5.4721407    34.863512    1.2372354    25.819445     7.132603    26.786523 
    2950    0.8551438    2.2721926   -5.4925958     34.84473    1.5405388    25.956466     6.976385     26.87765 
    3000   0.83737707    2.4009609   -5.4707188    34.834171   0.28507766    25.643879    6.1778846    26.377543 
    3050   0.84923235    2.4187994   -5.4938573    34.830836  0.036512025    25.139252    7.1457857    26.135115 
    3100   0.83872396    2.3811576   -5.4838787    34.833673     0.246984     24.21358    8.4588719    25.648586 
    3150   0.83957817    2.3901421   -5.4913118     34.84163   0.20477984    24.309852    10.088243    26.319984 
    3200   0.84283033      2.17292   -5.5025459    34.853975    1.3367154    24.581685     10.72011    26.817531 
    3250   0.84002379    2.1247709   -5.5044955    34.866106   0.11434509    24.463842    9.4874246    26.239108 
    3300   0.83311101    2.1492058   -5.5000847    34.875625 0.0053284993    23.815298    10.560222    26.051616 
    3350   0.83216701    1.9587594   -5.5043446    34.881623   0.58985562    23.934253    11.475462    26.543073 
    3400   0.82396039    2.1914951   -5.4971506    34.881199  0.098206955    23.393402     10.82936    25.778407 
    3450   0.83483253    1.9783612   -5.5182844    34.877327 7.6571212e-05    23.675355    10.761012    26.006188 
    3500   0.82712062    1.9718522   -5.5111818    34.869214  0.014836125    23.314122    11.312845    25.913872 
    3550    0.8342927    1.9114357   -5.5259968    34.855179    1.4050442    22.442758    11.377192    25.161834 
    3600   0.82631637    1.9836457   -5.5176244    34.835738  0.084637609    23.413286    10.824194    25.794285 
    3650   0.82425697    1.9218541   -5.5178548    34.811901   0.11000071    22.788707    12.022258    25.765478 
    3700   0.82491437    1.9624493    -5.521738    34.782417  0.034984027    23.011433    12.384217    26.132257 
    3750   0.82758167    2.0856442   -5.5283493    34.748872  0.001362163    23.030662    12.122144    26.026098 
    3800   0.81891108    1.9858824   -5.5177774    34.714618   0.17075993     23.21344    12.345683    26.292199 
    3850   0.83392227    2.1631514   -5.5426333    34.681146   0.82106473    22.510204    11.678329    25.359272 
    3900   0.82230654    2.0017132   -5.5276756    34.650221   0.48735732    23.444809    12.339117    26.493638 
    3950   0.81929288    2.1749936   -5.5256673     34.61976  0.089219805    23.540062    11.527925    26.211211 
    4000   0.83415169    2.0446791   -5.5506187    34.591266   0.15593937    23.742282     11.26508    26.279231 
    4050   0.82362522    2.1998083   -5.5375157    34.563164   0.25405351    23.913834    11.081011    26.356408 
    4100   0.82589505    2.3074345    -5.543718    34.537763  0.080213125     24.03253    10.435108    26.200266 
    4150   0.83855297    2.2424199   -5.5658171    34.517758   0.62913338    23.974257    8.5079223    25.439138 
    4200   0.82522111    2.2622619   -5.5493275    34.502472    1.8756517    25.754617    7.9996898    26.968414 
    4250   0.82083124    2.4135193   -5.5464932      34.4919    1.1217436      25.8944    6.7070444    26.748914 
    4300   0.83059704    2.1375109   -5.5653245    34.487366   0.53623038     26.05979    4.9072346    26.517798 
    4350   0.82755047    2.1159821   -5.5650889    34.484506   0.10017723    25.405936    4.3532342    25.776195 
    4400   0.83192877     2.180851   -5.5759565    34.480909  0.053664012    25.993034    2.9844338    26.163805 
    4450   0.81860572    2.2333381   -5.5602138    34.477183  0.037864077    25.792233    1.9038859    25.862406 
    4500   0.82821762    2.1142023   -5.5788682    34.474784  0.088221344     26.20329   0.59417897    26.210025 
    4550    0.8205154    2.0896984   -5.5715531    34.472405  0.016076192    26.083166  -0.58187024    26.089655 
    4600   0.81294948    2.2274108   -5.5642678    34.469014  0.033774986    25.869616   0.14951307    25.870048 
    4650   0.80890532    2.1556346   -5.5622407    34.465277   0.67402048    25.413229  -0.56341819    25.419474 
    4700   0.82070227    1.9852605    -5.583747    34.460206  0.052623237    26.158394  -0.44673492    26.162209 
    4750   0.81451857    2.1097726   -5.5779782    34.451438   0.12221733    25.733718   -0.9911436    25.752798 
    4800   0.81300453    2.0211325   -5.5790076    34.439504   0.34536082    26.358606   -1.7335167    26.415548 
    4850   0.82035497    1.9489595   -5.5929886    34.424097   0.70899626    26.575865   -1.0191012    26.595397 
    4900    0.8127066    2.1312269    -5.584271    34.405998  0.087959314    26.185217   -1.1329105    26.209713 
    4950   0.81252621    2.1094866   -5.5866296    34.387869   0.79067667    26.564722   -1.8456354    26.628759 
    5000   0.80575936    2.1875995    -5.579054    34.370679  0.031787364    26.027557   -2.2666774     26.12607 
Loop time of 32.2397 on 1 procs for 5000 steps with 5120 atoms

Performance: 53598.557 tau/day, 155.088 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.967     | 22.967     | 22.967     |   0.0 | 71.24
Neigh   | 2.9914     | 2.9914     | 2.9914     |   0.0 |  9.28
Comm    | 0.37485    | 0.37485    | 0.37485    |   0.0 |  1.16
Output  | 0.064337   | 0.064337   | 0.064337   |   0.0 |  0.20
Modify  | 5.7143     | 5.7143     | 5.7143     |   0.0 | 17.72
Other   |            | 0.1281     |            |       |  0.40

Nlocal:    5120 ave 5120 max 5120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7962 ave 7962 max 7962 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    296101 ave 296101 max 296101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296101
Ave neighs/atom = 57.8322
Neighbor list builds = 283
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:32
